N-ethyl-3,4-dimethoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 658972
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1CCC)CN(C(=O)c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C17H23N3O4/c1-5-7-16-18-15(19-24-16)11-20(6-2)17(21)12-8-9-13(22-3)14(10-12)23-4/h8-10H,5-7,11H2,1-4H3
• InChIKey: WZPUDAFGGPMRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4-dimethoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-3,4-dimethoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: N-ethyl-3,4-dimethoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4735343
• LogD (pH = 7.4): 2.4735346
• Log P: 2.4735346
• 摩尔折射率: 91.0128 cm^3
• 极化性: 33.9227 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8